4-[(7-chloro-6-fluoro-2H-chromen-3-yl)sulfonyl]-1-[(4-hydroxy-1-pyridin-4-ylpiperidin-4-yl)methyl]piperazin-2-one

C24H26ClFN4O5S — CID 23447460

IUPAC4-[(7-chloro-6-fluoro-2H-chromen-3-yl)sulfonyl]-1-[(4-hydroxy-1-pyridin-4-ylpiperidin-4-yl)methyl]piperazin-2-one
SMILESO=C1CN(S(=O)(=O)C2=Cc3cc(F)c(Cl)cc3OC2)CCN1CC1(O)CCN(c2ccncc2)CC1
InChIInChI=1S/C24H26ClFN4O5S/c25-20-13-22-17(12-21(20)26)11-19(15-35-22)36(33,34)30-10-9-29(23(31)14-30)16-24(32)3-7-28(8-4-24)18-1-5-27-6-2-18/h1-2,5-6,11-13,32H,3-4,7-10,14-16H2
InChIKeyVNODTOUGFQAGNT-UHFFFAOYSA-N
MW537.01 g/mol
LogP2.11
Rot. Bonds5

About 4-[(7-chloro-6-fluoro-2H-chromen-3-yl)sulfonyl]-1-[(4-hydroxy-1-pyridin-4-ylpiperidin-4-yl)methyl]piperazin-2-one

4-[(7-chloro-6-fluoro-2H-chromen-3-yl)sulfonyl]-1-[(4-hydroxy-1-pyridin-4-ylpiperidin-4-yl)methyl]piperazin-2-one (PubChem CID 23447460) has the molecular formula C24H26ClFN4O5S and a molecular weight of 537.01 g/mol. Its IUPAC name is 4-[(7-chloro-6-fluoro-2H-chromen-3-yl)sulfonyl]-1-[(4-hydroxy-1-pyridin-4-ylpiperidin-4-yl)methyl]piperazin-2-one.

Molecular Properties

Compound Name4-[(7-chloro-6-fluoro-2H-chromen-3-yl)sulfonyl]-1-[(4-hydroxy-1-pyridin-4-ylpiperidin-4-yl)methyl]piperazin-2-one
PubChem CID23447460
Molecular FormulaC24H26ClFN4O5S
Molecular Weight537.01 g/mol
Exact Mass536.13
IUPAC Name4-[(7-chloro-6-fluoro-2H-chromen-3-yl)sulfonyl]-1-[(4-hydroxy-1-pyridin-4-ylpiperidin-4-yl)methyl]piperazin-2-one
SMILESO=C1CN(S(=O)(=O)C2=Cc3cc(F)c(Cl)cc3OC2)CCN1CC1(O)CCN(c2ccncc2)CC1
InChIInChI=1S/C24H26ClFN4O5S/c25-20-13-22-17(12-21(20)26)11-19(15-35-22)36(33,34)30-10-9-29(23(31)14-30)16-24(32)3-7-28(8-4-24)18-1-5-27-6-2-18/h1-2,5-6,11-13,32H,3-4,7-10,14-16H2
InChIKeyVNODTOUGFQAGNT-UHFFFAOYSA-N
XLogP2.11
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.01
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(7-chloro-6-fluoro-2H-chromen-3-yl)sulfonyl]-1-[(4-hydroxy-1-pyridin-4-ylpiperidin-4-yl)methyl]piperazin-2-one?
The IUPAC name of 4-[(7-chloro-6-fluoro-2H-chromen-3-yl)sulfonyl]-1-[(4-hydroxy-1-pyridin-4-ylpiperidin-4-yl)methyl]piperazin-2-one (CID 23447460) is 4-[(7-chloro-6-fluoro-2H-chromen-3-yl)sulfonyl]-1-[(4-hydroxy-1-pyridin-4-ylpiperidin-4-yl)methyl]piperazin-2-one.
What is the SMILES notation for 4-[(7-chloro-6-fluoro-2H-chromen-3-yl)sulfonyl]-1-[(4-hydroxy-1-pyridin-4-ylpiperidin-4-yl)methyl]piperazin-2-one?
The canonical SMILES for 4-[(7-chloro-6-fluoro-2H-chromen-3-yl)sulfonyl]-1-[(4-hydroxy-1-pyridin-4-ylpiperidin-4-yl)methyl]piperazin-2-one is O=C1CN(S(=O)(=O)C2=Cc3cc(F)c(Cl)cc3OC2)CCN1CC1(O)CCN(c2ccncc2)CC1.
What is the InChIKey of 4-[(7-chloro-6-fluoro-2H-chromen-3-yl)sulfonyl]-1-[(4-hydroxy-1-pyridin-4-ylpiperidin-4-yl)methyl]piperazin-2-one?
The InChIKey is VNODTOUGFQAGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClFN4O5S/c25-20-13-22-17(12-21(20)26)11-19(15-35-22)36(33,34)30-10-9-29(23(31)14-30)16-24(32)3-7-28(8-4-24)18-1-5-27-6-2-18/h1-2,5-6,11-13,32H,3-4,7-10,14-16H2.
What are the key properties of 4-[(7-chloro-6-fluoro-2H-chromen-3-yl)sulfonyl]-1-[(4-hydroxy-1-pyridin-4-ylpiperidin-4-yl)methyl]piperazin-2-one?
4-[(7-chloro-6-fluoro-2H-chromen-3-yl)sulfonyl]-1-[(4-hydroxy-1-pyridin-4-ylpiperidin-4-yl)methyl]piperazin-2-one has a molecular weight of 537.01 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-chloro-6-fluoro-2H-chromen-3-yl)sulfonyl]-1-[(4-hydroxy-1-pyridin-4-ylpiperidin-4-yl)methyl]piperazin-2-one is sourced from PubChem (CID 23447460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).